Prothiofos_CONF182_gas

Title:	Prothiofos_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394430
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF182_gas
Cl	-0.799009	1.098006	-2.649453
Cl	-4.817756	-1.182882	0.078798
S	1.866751	-0.772623	-1.195412
S	1.925064	0.037153	2.124679
P	1.763243	0.651571	0.310863
O	0.387839	1.495162	-0.004544
O	2.822210	1.721993	-0.205014
C	1.673228	-2.334335	-0.268383
C	0.230341	-2.692711	0.035399
C	0.123451	-4.066091	0.683461
C	-0.826333	0.878181	0.035896
C	3.434485	2.669862	0.684526
C	-1.493808	0.615122	-1.156606
C	-1.418443	0.530308	1.241068
C	2.472741	3.730888	1.169786
C	-2.728557	-0.014033	-1.145498
C	-2.650463	-0.100493	1.262383
C	-3.290871	-0.379308	0.066219
H	2.276715	-2.278024	0.638170
H	2.132529	-3.077157	-0.924330
H	-0.195426	-1.940778	0.701628
H	-0.355991	-2.662197	-0.885244
H	0.518306	-4.849577	0.034620
H	0.674136	-4.105031	1.624207
H	-0.915559	-4.312193	0.900048
H	3.880374	2.136106	1.526918
H	4.239308	3.110542	0.098425
H	-0.904089	0.751256	2.165705
H	1.977558	4.232507	0.339695
H	1.711278	3.315181	1.828811
H	3.024451	4.480215	1.738125
H	-3.239265	-0.218515	-2.075536
H	-3.104257	-0.376063	2.203619

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.715959
Cl2	C18	1.725476
S3	P5	2.075550
S3	C8	1.826411
S4	P5	1.921880
P5	O6	1.644039
P5	O7	1.591648
O6	C11	1.362540
O7	C12	1.436878
C8	H20	1.092249
C8	H19	1.090507
C8	C9	1.517445
C9	C10	1.522361
C9	H22	1.091925
C9	H21	1.091120
C10	H25	1.089504
C10	H24	1.090767
C10	H23	1.091217
C11	C14	1.387101
C11	C13	1.391684
C12	C15	1.512020
C12	H27	1.088785
C12	H26	1.092400
C13	C16	1.385844
C14	H28	1.080894
C14	C17	1.384282
C15	H31	1.090360
C15	H30	1.089473
C15	H29	1.088981
C16	H32	1.080558
C16	C18	1.384876
C17	H33	1.080645
C17	C18	1.385160

Total SCF energy

	Value	Units
Total Energy	-2636.99144202	Eh
Nuclear Repulsion	2181.21939822	Eh
Electronic Energy	-4818.21084024	Eh
One Electron Energy	-7974.08264575	Eh
Two Electron Energy	3155.87180551	Eh
Potential Energy	-5268.05324569	Eh
Kinetic Energy	2631.06180366	Eh
Virial Ratio	2.00225371
Dispersion correction	-0.019518539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.30647	-17.06109	0.24539
y	-6.60073	6.60218	0.00145
z	12.86125	-12.66052	0.20073
μ [Debye]			0.80584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99144202	Eh
Final Single Point Energy	-2637.01096056
Nuclear Repulsion	2181.21939822	Eh
Dispersion correction	-0.019518539	Eh

Report data

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